2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate

C12H23NO4S — CID 90657989

IUPAC2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate
SMILESCCCCCC(O)C(CC=O)SCC([NH3+])C(=O)[O-]
InChIInChI=1S/C12H23NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8,13H2,1H3,(H,16,17)
InChIKeySALPDUSHMTYYOH-UHFFFAOYSA-N
MW277.39 g/mol
LogP-1.02
Rot. Bonds11

About 2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate

2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate (PubChem CID 90657989) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate.

Molecular Properties

Compound Name2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate
PubChem CID90657989
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate
SMILESCCCCCC(O)C(CC=O)SCC([NH3+])C(=O)[O-]
InChIInChI=1S/C12H23NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8,13H2,1H3,(H,16,17)
InChIKeySALPDUSHMTYYOH-UHFFFAOYSA-N
XLogP-1.02
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 157010180
CID 157010180
(2S,3S)-2-azaniumyl-3-hydroxynonanoate
CID 7356892
(2R,3S)-2-hexyl-3-hydroxydecanoate
CID 129320425
3-hydroxyheptadecanal
CID 15268158
2-hydroxypropanoate;tritriacontan-17-ylazanium
CID 139671154
2,3-dioctadecylbutanedioate
CID 21183582
(2R)-2-hydroxyheptanoate
CID 7054559
2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
CID 24798687
2-hydroxydocosanoate
CID 22361325
(2S)-2-hydroxyoctadecanoate
CID 21145041
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168
hexane-1,1-diol carbonate
CID 22286932

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate?
The IUPAC name of 2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate (CID 90657989) is 2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate.
What is the SMILES notation for 2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate?
The canonical SMILES for 2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate is CCCCCC(O)C(CC=O)SCC([NH3+])C(=O)[O-].
What is the InChIKey of 2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate?
The InChIKey is SALPDUSHMTYYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8,13H2,1H3,(H,16,17).
What are the key properties of 2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate?
2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate has a molecular weight of 277.39 g/mol, XLogP of -1.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-(4-hydroxy-1-oxononan-3-yl)sulfanylpropanoate is sourced from PubChem (CID 90657989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).